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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
19879
Molecular Scaffold
dnfH@JAJUhPfijjjbaILcH@
Molecular Formula
C6H9NO
Elemental Composition %
C: 35.2941176470588%
H: 52.9411764705882%
O: 5.88235294117647%
N: 5.88235294117647%
Weight
111.143
Programa de Cálculo
G16
SMILES
CN1[C@@H]2[C@@H]3O[C@@H]3C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-7-3-2-4-6(8-4)5(3)7/h3-6H,2H2,1H3/t3-,4-,5-,6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IFXLPOPMAHHBQB-GYMLODCMSA-N